Spin-orbit and memory

phelanyu · March 18, 2021, 5:51am

Hi everyone,

I’m trying to do some spin-orbit calculations with EOMCC wavefunctions. I’ve encountered two, separate memory-related issues that I’d like to get advice on.

The first issue arises when I attempt to calculate the spin-orbit couplings between the singlet and triplet manifolds of gallium monohydrosulfide (GaSH) w/ cc-pVTZ basis sets. While the legacy code (SOC_CALC = 3) runs fine, the new SOC code (SOC_CALC = 1) fails with a segfault.

The new SOC module will be executed
Authors: Pavel Pokhilko and Evgeny Epifanovsky
SOC 1e and mf integrals are evaluating by libqints…
1e SO integrals: CPU 0.16 s wall 0.02 s
Failed to compute integrals!

The error stream:

ERROR in qints omp thread 6/8: std::bad_alloc
ERROR in qints omp thread 5/8: std::bad_alloc
ERROR in qints omp thread 8/8: std::bad_alloc
ERROR in qints omp thread 1/8: std::bad_alloc
ERROR in qints omp thread 2/8: std::bad_alloc
ERROR in qints omp thread 3/8: std::bad_alloc
ERROR in qints omp thread 7/8: std::bad_alloc
ERROR in qints omp thread 4/8: std::bad_alloc
terminate called after throwing an instance of ‘std::runtime_error’

what(): SOC qints job failed*
/central/groups/hutzlerlab/software/qchem/bin/qchem: line 126: 149791 Aborted (core dumped) ${QCPROG_S} ${inp} ${scr}

I am running QChem 5.3.1 in a cluster environment, using binaries compiled against MPICH3, and I have tried several different memory/core combinations without success (8 to 128 GB of RAM). I am able to successfully run the SOC code with lighter analogs (AlSH), and I am curious if anyone has suggestions for things to try.

The second issue arises when attempt to calculate the spin-orbit couplings for Indium Monohydrosulfide (InSH) with the legacy code. I understand that QChem does not currently have ECP spin-orbit functionality, and so I’ve attempted to run calculations with all-electron sets. I’ve been able to get results with the segmented x2c-TZVP-all sets, but not with larger sets from the cc-pVnZ-DK, ANO-R, or ANO-RCC families. In each of these cases, the program exits after the CC integral transformations and says that SetPathStorage needs more memory than is available in MEM_STATIC. Unfortunately, I’ve already maxxed out MEM_STATIC at 2 GB.

Import integrals: CPU 0.00 s wall 0.00 s

Import integrals: CPU 49.88 s wall 6.86 s

Words needed by SetPathStorage = 511237455

Q-Chem fatal error occurred in module 0, line 455:

MaxKL<1 using Path 2 in SetPathStorage. Try increasing MEM_STATIC

Q-Chem fatal error occurred in module forms2/ShlPairs.C, line 54:

In ~ShlPairs: s2Ints != 0.

Please submit a crash report at q-chem.com/reporter

I was wondering if anyone has tricks for getting the memory usage down, or increasing MEM_STATIC allocation. I should note that I am running this calculation with symmetry disabled, since I need to manually rotate the molecule out of the standard nuclear orientation to get all the SO components with the legacy code, so perhaps solving the first problem will also alleviate this one.

Thanks!

Phelan

phelanyu · March 18, 2021, 6:06am

Also, the full output for the first job:

Running Job 1 of 1 GaSH_excite.inp
qchem GaSH_excite.inp_149778.0 /central/scratch/hutzlerlab/qchem149778/ 0
/central/groups/hutzlerlab/software/qchem/exe/qcprog.exe_s GaSH_excite.inp_149778.0 /central/scratch/hutzlerlab/qchem149778/
                  Welcome to Q-Chem
     A Quantum Leap Into The Future Of Chemistry


 Q-Chem 5.3, Q-Chem, Inc., Pleasanton, CA (2020)

 License issued to: SRG Nick Hutzler, California Institute of Technology (demo)

 Yihan Shao,  Zhengting Gan,  E. Epifanovsky,  A. T. B. Gilbert,  M. Wormit,  
 J. Kussmann,  A. W. Lange,  A. Behn,  Jia Deng,  Xintian Feng,  D. Ghosh,  
 M. Goldey,  P. R. Horn,  L. D. Jacobson,  I. Kaliman,  T. Kus,  A. Landau,  
 Jie Liu,  E. I. Proynov,  R. M. Richard,  R. P. Steele,  E. J. Sundstrom,  
 H. L. Woodcock III,  P. M. Zimmerman,  D. Zuev,  B. Alam,  B. Albrecht,  
 A. Aldossary,  E. Alguire,  S. A. Baeppler,  D. Barton,  Z. Benda,  
 Y. A. Bernard,  E. J. Berquist,  K. B. Bravaya,  H. Burton,  K. Carter-Fenk,  
 D. Casanova,  Chun-Min Chang,  Yunqing Chen,  A. Chien,  K. D. Closser,  
 M. P. Coons,  S. Coriani,  S. Dasgupta,  A. L. Dempwolff,  M. Diedenhofen,  
 Hainam Do,  R. G. Edgar,  Po-Tung Fang,  S. Faraji,  S. Fatehi,  
 Qingguo Feng,  J. Fosso-Tande,  J. Gayvert,  Qinghui Ge,  A. Ghysels,  
 G. Gidofalvi,  J. Gomes,  J. Gonthier,  S. Gulania,  A. Gunina,  D. Hait,  
 M. W. D. Hanson-Heine,  S. Hammes-Schiffer,  P. H. P. Harbach,  
 A. W. Hauser,  M. F. Herbst,  J. E. Herr,  E. G. Hohenstein,  Z. C. Holden,  
 S. Houck,  Kerwin Hui,  B. C. Huynh,  M. Ivanov,  T.-C. Jagau,  Hyunjun Ji,  
 B. Kaduk,  K. Khistyaev,  Jaehoon Kim,  P. Klunzinger,  K. Koh,  
 D. Kosenkov,  L. Koulias,  T. Kowalczyk,  C. M. Krauter,  A. Kunitsa,  
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 Kuan-Yu Liu,  E. Livshits,  M. Loipersberger,  A. Luenser,  P. Manohar,  
 E. Mansoor,  S. F. Manzer,  Shan-Ping Mao,  Yuezhi Mao,  N. Mardirossian,  
 A. V. Marenich,  T. Markovich,  L. A. Martinez-Martinez,  S. A. Maurer,  
 N. J. Mayhall,  S. C. McKenzie,  J.-M. Mewes,  P. Morgante,  A. F. Morrison,  
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 E. Ramos,  B. Rana,  D. R. Rehn,  F. Rob,  E. Rossomme,  M. Scheurer,  
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 G. K. L. Chan,  C. J. Cramer,  M. S. Gordon,  W. J. Hehre,  A. Klamt,  
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 Chao-Ping Hsu,  Yousung Jung,  Jing Kong,  D. S. Lambrecht,  WanZhen Liang,  
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 T. Van Voorhis,  J. M. Herbert,  A. I. Krylov,  P. M. W. Gill,  M. Head-Gordon

 Contributors to earlier versions of Q-Chem not listed above: 
 R. D. Adamson,  B. Austin,  J. Baker,  G. J. O. Beran,  K. Brandhorst,  
 S. T. Brown,  E. F. C. Byrd,  A. K. Chakraborty,  C.-L. Cheng,  
 Siu Hung Chien,  D. M. Chipman,  D. L. Crittenden,  H. Dachsel,  
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 R. Z. Khaliullin,  P. P. Korambath,  W. Kurlancheek,  A. M. Lee,  M. S. Lee,  
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 Please cite Q-Chem as follows:
 Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
 DOI: 10.1080/00268976.2014.952696

 Q-Chem 5.3.1 for Intel X86 EM64T Linux

 Parts of Q-Chem use Armadillo 9.800.1 (Horizon Scraper).
 http://arma.sourceforge.net/

 Q-Chem begins on Wed Mar 17 22:21:02 2021  

Host: 
0

     Scratch files written to /central/scratch/hutzlerlab/qchem149778//
 Aug2920 |scratch|qcdevops|jenkins|workspace|build_RNUM 7577   
Processing $rem in /central/groups/hutzlerlab/software/qchem/config/preferences:
Processing $rem in /home/pyyu/.qchemrc:
Core orbitals will be frozen

Checking the input file for inconsistencies... 	...done.

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SO mixing b/w a3Ap and X1Ap
using X1Ap geometry as reference
$end

$molecule
0 1
S
H  1 1.345208
Ga 1 2.292504 2 90.209018
$end

$rem
BASIS  = cc-pVTZ
GUI  =  2
JOB_TYPE  =  SP
METHOD  =  EOM-CCSD
EE_TRIPLETS = [1,0]
CALC_SOC = 1
CC_TRANS_PROP = 1
SCF_CONVERGENCE  =  8
MEM_STATIC = 2000
MEM_TOTAL = 16000
$end

--------------------------------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      S       1.4785332351    -0.0807833807     0.0000000000
    2      H       1.5313914246     1.2633857214    -0.0000000000
    3      Ga     -0.8125136512     0.0009402700     0.0000000000
 ----------------------------------------------------------------
 Molecular Point Group                 Cs    NOp =  2
 Largest Abelian Subgroup              Cs    NOp =  2
 Nuclear Repulsion Energy =         126.94728369 hartrees
 There are       24 alpha and       24 beta electrons
 Requested basis set is cc-pVTZ
 There are 33 shells and 91 basis functions
 Total memory of 16000 MB is distributed as follows: 
   MEM_STATIC is set to 2000 MB
   QALLOC/CCMAN JOB total memory use is  14000 MB
 Warning: actual memory use might exceed 16000 MB

 Total QAlloc Memory Limit  16000 MB
 Mega-Array Size      1956 MB
 MEM_STATIC part      2000 MB

                       Distance Matrix (Angstroms)
             S (  1)   H (  2)
   H (  2)  1.345208
   Ga(  3)  2.292504  2.662266
 
 A cutoff of  1.0D-14 yielded    556 shell pairs
 There are      4312 function pairs (      5560 Cartesian)
 Smallest overlap matrix eigenvalue = 3.33E-03

 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =     0.0000000022 hartrees
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 48.000000 electrons

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
  Bang C. Huynh
 -----------------------------------------------------------------------
 Hartree-Fock
 using 8 threads for integral computing
 -------------------------------------------------------
 OpenMP Integral computing Module                
 Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh 
 -------------------------------------------------------
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1   -2321.4138739861      3.73e-02  
    2   -2321.4252616671      3.93e-03  
    3   -2321.4509565769      1.99e-03  
    4   -2321.4558262216      3.99e-04  
    5   -2321.4563534422      1.31e-04  
    6   -2321.4564106630      4.49e-05  
    7   -2321.4564165970      1.30e-05  
    8   -2321.4564174807      3.83e-06  
    9   -2321.4564175772      1.04e-06  
   10   -2321.4564175831      3.01e-07  
   11   -2321.4564175836      6.21e-08  
   12   -2321.4564175836      1.59e-08  
   13   -2321.4564175836      5.32e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 71.91s  wall 10.00s 
 SCF   energy in the final basis set =    -2321.4564175836
 Total energy in the final basis set =    -2321.4564175836


 ------------------------------------------------------------------------------

   CCMAN2: suite of methods based on coupled cluster
           and equation of motion theories.

   Components:
   * libvmm-1.3-trunk
     by Evgeny Epifanovsky, Ilya Kaliman.
   * libtensor-2.5-trunk
     by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, 
        Ilya Kaliman.
   * libcc-2.5-trunk
     by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev, 
        Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov, 
        Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda, 
        Anastasia Gunina, Alexander Kunitsa, Joonho Lee.

   CCMAN original authors:
   Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
   Edward F. C. Byrd (2000)
   Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
   Ana-Maria C. Cristian (2003)
   Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
   Prashant Manohar (2009)

 ------------------------------------------------------------------------------


 Allocating and initializing 14000MB of RAM...
 Calculation will run on 8 cores.

 
 Alpha MOs, Restricted
 -- Occupied --                  
-378.83  -91.93  -48.18  -42.50  -42.50  -42.50   -8.93   -6.61
  1 A'    2 A'    3 A'    4 A'    1 A"    5 A'    6 A'    7 A'                 
 -6.613  -6.612  -6.406  -4.496  -4.495  -4.491  -1.209  -1.209
  8 A'    2 A"    9 A'   10 A'    3 A"   11 A'   12 A'    4 A"                 
 -1.205  -1.204  -1.203  -0.933  -0.536  -0.480  -0.367  -0.316
 13 A'   14 A'    5 A"   15 A'   16 A'   17 A'    6 A"   18 A'                 
 -- Virtual --                   
  0.029   0.040   0.111   0.144   0.194   0.290   0.290   0.297
 19 A'    7 A"   20 A'   21 A'   22 A'   23 A'    8 A"   24 A'                 
  0.300   0.300   0.335   0.346   0.352   0.398   0.476   0.536
 25 A'    9 A"   26 A'   10 A"   27 A'   28 A'   11 A"   12 A"                 
  0.545   0.568   0.644   0.657   0.692   0.861   0.936   0.977
 29 A'   30 A'   31 A'   32 A'   13 A"   33 A'   34 A'   35 A'                 
  1.003   1.037   1.047   1.081   1.123   1.144   1.147   1.167
 14 A"   36 A'   15 A"   16 A"   37 A'   17 A"   38 A'   18 A"                 
  1.208   1.216   1.249   1.255   1.332   1.458   1.562   1.848
 39 A'   40 A'   41 A'   19 A"   42 A'   43 A'   44 A'   20 A"                 
  1.900   1.925   1.932   1.994   2.002   2.080   2.149   2.152
 45 A'   21 A"   46 A'   22 A"   47 A'   48 A'   23 A"   49 A'                 
  2.175   2.198   2.263   2.310   2.409   2.445   2.532   2.815
 50 A'   24 A"   51 A'   25 A"   52 A'   26 A"   53 A'   54 A'                 
  2.908   3.257   3.589   3.604   3.972   4.061   4.248   4.298
 55 A'   56 A'   27 A"   57 A'   28 A"   58 A'   59 A'   29 A"                 
  4.335   4.647   5.815
 60 A'   61 A'   62 A'                                                         
 
 Beta MOs, Restricted
 -- Occupied --                  
-378.83  -91.93  -48.18  -42.50  -42.50  -42.50   -8.93   -6.61
  1 A'    2 A'    3 A'    4 A'    1 A"    5 A'    6 A'    7 A'                 
 -6.613  -6.612  -6.406  -4.496  -4.495  -4.491  -1.209  -1.209
  8 A'    2 A"    9 A'   10 A'    3 A"   11 A'   12 A'    4 A"                 
 -1.205  -1.204  -1.203  -0.933  -0.536  -0.480  -0.367  -0.316
 13 A'   14 A'    5 A"   15 A'   16 A'   17 A'    6 A"   18 A'                 
 -- Virtual --                   
  0.029   0.040   0.111   0.144   0.194   0.290   0.290   0.297
 19 A'    7 A"   20 A'   21 A'   22 A'   23 A'    8 A"   24 A'                 
  0.300   0.300   0.335   0.346   0.352   0.398   0.476   0.536
 25 A'    9 A"   26 A'   10 A"   27 A'   28 A'   11 A"   12 A"                 
  0.545   0.568   0.644   0.657   0.692   0.861   0.936   0.977
 29 A'   30 A'   31 A'   32 A'   13 A"   33 A'   34 A'   35 A'                 
  1.003   1.037   1.047   1.081   1.123   1.144   1.147   1.167
 14 A"   36 A'   15 A"   16 A"   37 A'   17 A"   38 A'   18 A"                 
  1.208   1.216   1.249   1.255   1.332   1.458   1.562   1.848
 39 A'   40 A'   41 A'   19 A"   42 A'   43 A'   44 A'   20 A"                 
  1.900   1.925   1.932   1.994   2.002   2.080   2.149   2.152
 45 A'   21 A"   46 A'   22 A"   47 A'   48 A'   23 A"   49 A'                 
  2.175   2.198   2.263   2.310   2.409   2.445   2.532   2.815
 50 A'   24 A"   51 A'   25 A"   52 A'   26 A"   53 A'   54 A'                 
  2.908   3.257   3.589   3.604   3.972   4.061   4.248   4.298
 55 A'   56 A'   27 A"   57 A'   28 A"   58 A'   59 A'   29 A"                 
  4.335   4.647   5.815
 60 A'   61 A'   62 A'                                                         

 Occupation and symmetry of molecular orbitals

 Point group: Cs (2 irreducible representations).

                           A'   A"    All 
 ------------------------------------------
 All molecular orbitals:
  - Alpha                  62   29    91  
  - Beta                   62   29    91  
 ------------------------------------------
 Alpha orbitals:
  - Frozen occupied        11   3     14  
  - Active occupied        7    3     10  
  - Active virtual         44   23    67  
  - Frozen virtual         0    0     0   
 ------------------------------------------
 Beta orbitals:
  - Frozen occupied        11   3     14  
  - Active occupied        7    3     10  
  - Active virtual         44   23    67  
  - Frozen virtual         0    0     0   
 ------------------------------------------

 Import integrals:   CPU 0.00 s  wall 0.00 s

 Import integrals:   CPU 13.94 s  wall 3.59 s

 MP2 amplitudes:   CPU 0.11 s  wall 0.08 s

Running a double precision version
           CCSD T amplitudes will be solved using DIIS.

           Start     Size      MaxIter   EConv     TConv     
           3         7         100       1.00e-06  1.00e-04  
 ------------------------------------------------------------------------------
           Energy (a.u.)   Ediff      Tdiff       Comment
 ------------------------------------------------------------------------------
         -2321.76077103                           
     1   -2321.77252703   1.18e-02   5.90e-01     
     2   -2321.78358277   1.11e-02   8.05e-02     
     3   -2321.78436049   7.78e-04   3.04e-02     
     4   -2321.78584024   1.48e-03   1.24e-02     Switched to DIIS steps.
     5   -2321.78607008   2.30e-04   7.55e-03     
     6   -2321.78606235   7.73e-06   1.32e-03     
     7   -2321.78606865   6.30e-06   4.66e-04     
     8   -2321.78606766   9.95e-07   2.74e-04     
     9   -2321.78606858   9.28e-07   8.39e-05     
 ------------------------------------------------------------------------------
         -2321.78606858                           CCSD T converged.

End of double precision
 SCF energy                 = -2321.45641758
 MP2 energy                 = -2321.76077103
 CCSD correlation energy    =    -0.32965100
 CCSD total energy          = -2321.78606858

 CCSD  T1^2 = 0.0068  T2^2 = 0.1724  Leading amplitudes:

 Amplitude    Orbitals with energies
 -0.0247       6 (A") A                  ->    7 (A") A                   
              -0.3671                          0.0402                     
 -0.0247       6 (A") B                  ->    7 (A") B                   
              -0.3671                          0.0402                     
 -0.0168       17 (A') A                 ->    20 (A') A                  
              -0.4799                          0.1109                     
 -0.0168       17 (A') B                 ->    20 (A') B                  
              -0.4799                          0.1109                     

 Amplitude    Orbitals with energies
 -0.0660       18 (A') A     18 (A') B   ->    19 (A') A     19 (A') B    
              -0.3164       -0.3164            0.0289        0.0289       
  0.0660       18 (A') A     18 (A') B   ->    19 (A') B     19 (A') A    
              -0.3164       -0.3164            0.0289        0.0289       
  0.0660       18 (A') B     18 (A') A   ->    19 (A') A     19 (A') B    
              -0.3164       -0.3164            0.0289        0.0289       
 -0.0660       18 (A') B     18 (A') A   ->    19 (A') B     19 (A') A    
              -0.3164       -0.3164            0.0289        0.0289       

 Computing CCSD intermediates for later calculations in double precision
 Finished.

Running a double precision version
           CCSD Lambda amplitudes will be solved using DIIS.
           Start     Size      MaxIter   EConv     LConv     
           3         7         100       1.00e-06  1.00e-04  
 ------------------------------------------------------------------------------
            Enorm      Ldiff       Comment
 ------------------------------------------------------------------------------
     1     4.22e-02   3.33e-02     
     2     1.11e-02   5.99e-03     
     3     3.98e-03   1.48e-03     
     4     2.00e-03   8.69e-04     Switched to DIIS steps.
     5     6.10e-04   5.63e-04     
     6     2.38e-04   9.60e-05     
     7     9.69e-05   1.29e-05     
     8     2.77e-05   3.66e-06     
     9     1.06e-05   1.37e-06     
    10     4.72e-06   1.23e-07     
    11     2.11e-06   3.32e-08     
    12     8.98e-07   1.01e-07     
 ------------------------------------------------------------------------------
                                   CCSD Lambda converged.

 Reference state properties
S^2 calculation will be performed in  double precision
 <S^2> = 0.000000

 CCSD calculation:   CPU 33.39 s  wall 6.32 s

        Solving for EOMEE-CCSD A' triplet states.

Running a double precision version
        EOMEE-CCSD/MP2 right amplitudes will be solved using Davidson.
        Amplitudes will be solved using standard  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      1         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      1     7.76e-02   4.5821   
      1    0      2     4.01e-02   3.3990   
      2    0      3     4.03e-03   2.7177   
      3    0      4     4.22e-04   2.6490   
      4    0      5     7.87e-05   2.6410   
      5    0      6     1.70e-05   2.6397   
      6    1      7     5.02e-06   2.6391*  

     Davidson procedure converged

 EOMEE transition 1/A'
 Total energy = -2321.68908511 a.u.  Excitation energy = 2.6391 eV.
 R0^2 = 0.0000  R1^2 = 0.9638  R2^2 = 0.0362  Res^2 = 5.02e-06
 Conv-d = yes

 Amplitude    Transitions between orbitals
 -0.6692       18 (A') A                 ->    19 (A') A                  
  0.6692       18 (A') B                 ->    19 (A') B                  
 -0.0922       18 (A') A                 ->    23 (A') A                  
  0.0922       18 (A') B                 ->    23 (A') B                  

              Summary of significant orbitals:

               Number  Type             Irrep      Energy
               24      Occ  Alpha      18 (A')     -0.3164
               24      Occ  Beta       18 (A')     -0.3164
               25      Vir  Alpha      19 (A')      0.0289
               30      Vir  Alpha      23 (A')      0.2896
               25      Vir  Beta       19 (A')      0.0289
               30      Vir  Beta       23 (A')      0.2896


 EEs and amplitudes of EOMEE has be exported to fchk file
Running a double precision version
      EOM-CCSD/MP2 left amplitudes will be solved using Davidson.
        Amplitudes will be solved using MOM  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      1         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      1     1.42e-03   2.6391   
      1    0      2     4.26e-04   2.6390   
      2    0      3     3.39e-05   2.6390   
      3    1      4     5.20e-06   2.6389*  

     Davidson procedure converged

 EOMEE-CCSD transition 1/A'
S^2 calculation will be performed in  double precision
 Excited state properties for  EOMEE-CCSD transition 1/A'
 Dipole moment (a.u.): 0.420190 (X -0.262312, Y 0.328256, Z 0.000000)
 R-squared (a.u.): 282.342302 (XX 229.033498, YY 30.652318, ZZ 22.656487)
 Gauge origin (a.u.): (0.000000, 0.000000, 0.000000)
 Angular momentum (a.u.) against gauge origin: 
 (X 0.000000i, Y 0.000000i, Z 0.017894i)
 Traces of the OPDMs: Tr(AA) 24.000000, Tr(BB) 24.000000
 <S^2> = 2.000000

 EOMEE-CCSD calculation:   CPU 19.33 s  wall 3.69 s


 Start computing the transition properties

 ------------------------------------------------------------------------------
 The new SOC module will be executed 
 Authors: Pavel Pokhilko and Evgeny Epifanovsky 
 SOC 1e and mf integrals are evaluating by libqints...
 1e SO integrals:   CPU 0.16 s  wall 0.02 s
Failed to compute integrals!

phelanyu · March 18, 2021, 6:07am

And the second job:

Running Job 1 of 1 InSH_excite.inp
qchem InSH_excite.inp_229498.0 /central/scratch/hutzlerlab/qchem229498/ 0
/central/groups/hutzlerlab/software/qchem/exe/qcprog.exe_s InSH_excite.inp_229498.0 /central/scratch/hutzlerlab/qchem229498/
                  Welcome to Q-Chem
     A Quantum Leap Into The Future Of Chemistry


 Q-Chem 5.3, Q-Chem, Inc., Pleasanton, CA (2020)

 License issued to: SRG Nick Hutzler, California Institute of Technology (demo)

 Yihan Shao,  Zhengting Gan,  E. Epifanovsky,  A. T. B. Gilbert,  M. Wormit,  
 J. Kussmann,  A. W. Lange,  A. Behn,  Jia Deng,  Xintian Feng,  D. Ghosh,  
 M. Goldey,  P. R. Horn,  L. D. Jacobson,  I. Kaliman,  T. Kus,  A. Landau,  
 Jie Liu,  E. I. Proynov,  R. M. Richard,  R. P. Steele,  E. J. Sundstrom,  
 H. L. Woodcock III,  P. M. Zimmerman,  D. Zuev,  B. Alam,  B. Albrecht,  
 A. Aldossary,  E. Alguire,  S. A. Baeppler,  D. Barton,  Z. Benda,  
 Y. A. Bernard,  E. J. Berquist,  K. B. Bravaya,  H. Burton,  K. Carter-Fenk,  
 D. Casanova,  Chun-Min Chang,  Yunqing Chen,  A. Chien,  K. D. Closser,  
 M. P. Coons,  S. Coriani,  S. Dasgupta,  A. L. Dempwolff,  M. Diedenhofen,  
 Hainam Do,  R. G. Edgar,  Po-Tung Fang,  S. Faraji,  S. Fatehi,  
 Qingguo Feng,  J. Fosso-Tande,  J. Gayvert,  Qinghui Ge,  A. Ghysels,  
 G. Gidofalvi,  J. Gomes,  J. Gonthier,  S. Gulania,  A. Gunina,  D. Hait,  
 M. W. D. Hanson-Heine,  S. Hammes-Schiffer,  P. H. P. Harbach,  
 A. W. Hauser,  M. F. Herbst,  J. E. Herr,  E. G. Hohenstein,  Z. C. Holden,  
 S. Houck,  Kerwin Hui,  B. C. Huynh,  M. Ivanov,  T.-C. Jagau,  Hyunjun Ji,  
 B. Kaduk,  K. Khistyaev,  Jaehoon Kim,  P. Klunzinger,  K. Koh,  
 D. Kosenkov,  L. Koulias,  T. Kowalczyk,  C. M. Krauter,  A. Kunitsa,  
 Ka Un Lao,  A. Laurent,  K. V. Lawler,  Joonho Lee,  D. Lefrancois,  
 S. Lehtola,  D. S. Levine,  Yi-Pei Li,  You-Sheng Lin,  Fenglai Liu,  
 Kuan-Yu Liu,  E. Livshits,  M. Loipersberger,  A. Luenser,  P. Manohar,  
 E. Mansoor,  S. F. Manzer,  Shan-Ping Mao,  Yuezhi Mao,  N. Mardirossian,  
 A. V. Marenich,  T. Markovich,  L. A. Martinez-Martinez,  S. A. Maurer,  
 N. J. Mayhall,  S. C. McKenzie,  J.-M. Mewes,  P. Morgante,  A. F. Morrison,  
 J. W. Mullinax,  K. Nanda,  T. S. Nguyen-Beck,  R. Olivares-Amaya,  
 K. J. Oosterbaan,  J. A. Parkhill,  S. K. Paul,  F. Pavosevic,  Zheng Pei,  
 T. M. Perrine,  F. Plasser,  P. Pokhilko,  S. Prager,  A. Prociuk,  
 E. Ramos,  B. Rana,  D. R. Rehn,  F. Rob,  E. Rossomme,  M. Scheurer,  
 M. Schneider,  N. Sergueev,  S. M. Sharada,  S. Sharma,  W. Skomorowski,  
 D. W. Small,  T. Stauch,  C. J. Stein,  T. Stein,  Yu-Chuan Su,  
 S. P. Veccham,  Zhen Tao,  A. J. W. Thom,  A. Tkatchenko,  T. Tsuchimochi,  
 N. M. Tubman,  L. Vogt,  M. L. Vidal,  O. Vydrov,  M. A. Watson,  J. Wenzel,  
 M. de Wergifosse,  T. A. Wesolowski,  A. White,  J. Witte,  A. Yamada,  
 Jun Yang,  K. Yao,  S. Yeganeh,  S. R. Yost,  Zhi-Qiang You,  A. Zech,  
 Igor Ying Zhang,  Xing Zhang,  Yan Zhao,  Ying Zhu,  B. R. Brooks,  
 G. K. L. Chan,  C. J. Cramer,  M. S. Gordon,  W. J. Hehre,  A. Klamt,  
 M. W. Schmidt,  C. D. Sherrill,  D. G. Truhlar,  A. Aspuru-Guzik,  R. Baer,  
 A. T. Bell,  N. A. Besley,  Jeng-Da Chai,  A. E. DePrince, III,  
 R. A. DiStasio Jr.,  A. Dreuw,  B. D. Dunietz,  T. R. Furlani,  
 Chao-Ping Hsu,  Yousung Jung,  Jing Kong,  D. S. Lambrecht,  WanZhen Liang,  
 C. Ochsenfeld,  V. A. Rassolov,  L. V. Slipchenko,  J. E. Subotnik,  
 T. Van Voorhis,  J. M. Herbert,  A. I. Krylov,  P. M. W. Gill,  M. Head-Gordon

 Contributors to earlier versions of Q-Chem not listed above: 
 R. D. Adamson,  B. Austin,  J. Baker,  G. J. O. Beran,  K. Brandhorst,  
 S. T. Brown,  E. F. C. Byrd,  A. K. Chakraborty,  C.-L. Cheng,  
 Siu Hung Chien,  D. M. Chipman,  D. L. Crittenden,  H. Dachsel,  
 R. J. Doerksen,  A. D. Dutoi,  L. Fusti-Molnar,  W. A. Goddard III,  
 A. Golubeva-Zadorozhnaya,  S. R. Gwaltney,  G. Hawkins,  A. Heyden,  
 S. Hirata,  G. Kedziora,  F. J. Keil,  C. Kelley,  Jihan Kim,  R. A. King,  
 R. Z. Khaliullin,  P. P. Korambath,  W. Kurlancheek,  A. M. Lee,  M. S. Lee,  
 S. V. Levchenko,  Ching Yeh Lin,  D. Liotard,  R. C. Lochan,  I. Lotan,  
 P. E. Maslen,  N. Nair,  D. P. O'Neill,  D. Neuhauser,  E. Neuscamman,  
 C. M. Oana,  R. Olson,  B. Peters,  R. Peverati,  P. A. Pieniazek,  
 Y. M. Rhee,  J. Ritchie,  M. A. Rohrdanz,  E. Rosta,  N. J. Russ,  
 H. F. Schaefer III,  N. E. Schultz,  N. Shenvi,  A. C. Simmonett,  A. Sodt,  
 D. Stuck,  K. S. Thanthiriwatte,  V. Vanovschi,  Tao Wang,  A. Warshel,  
 C. F. Williams,  Q. Wu,  X. Xu,  W. Zhang

 Please cite Q-Chem as follows:
 Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
 DOI: 10.1080/00268976.2014.952696

 Q-Chem 5.3.1 for Intel X86 EM64T Linux

 Parts of Q-Chem use Armadillo 9.800.1 (Horizon Scraper).
 http://arma.sourceforge.net/

 Q-Chem begins on Sun Mar 14 22:59:16 2021  

Host: 
0

     Scratch files written to /central/scratch/hutzlerlab/qchem229498//
 Aug2920 |scratch|qcdevops|jenkins|workspace|build_RNUM 7577   
Processing $rem in /central/groups/hutzlerlab/software/qchem/config/preferences:
Processing $rem in /home/pyyu/.qchemrc:
Core orbitals will be frozen

Checking the input file for inconsistencies... 	...done.

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comments
calculating X1Ap-b3App spin orbit mixing
using X1Ap geometry as reference
rotating y-axis into z-axis (out of plane), +90 degrees
In basis: ccpvtz-dk3
SH basis: ccpvtz
$end

$molecule
0 1
S         1.6013288941  0.0000000000 -0.6034564333
H         2.0765099255  0.0000000000  0.6548259653
In       -0.7566984305  0.0000000000  0.2373606464
$end

$rem
BASIS  =  GEN
PURECART 11
GUI  =  2
JOB_TYPE  =  SP
METHOD  =  EOM-CCSD
EE_TRIPLETS = [2]
SYM_IGNORE = TRUE
CALC_SOC = 3
CC_TRANS_PROP = 1
SCF_CONVERGENCE  =  8
MEM_STATIC = 2000
MEM_TOTAL = 8000
$end

$basis
In     0
S   28   1.00
4.436065D+08           3.4614600D-05
7.496149D+07           8.6250500D-05
1.621421D+07           2.3674900D-04
4.286444D+06           5.3304200D-04
1.330849D+06           1.1175400D-03
4.690714D+05           2.1814400D-03
1.824060D+05           4.1272000D-03
7.643735D+04           7.6741800D-03
3.386732D+04           1.4316400D-02
1.563060D+04           2.6977100D-02
7.429677D+03           5.1386800D-02
3.607574D+03           9.6984600D-02
1.779653D+03           1.7313000D-01
8.890555D+02           2.6658300D-01
4.491276D+02           3.0093100D-01
2.294086D+02           1.8878600D-01
1.185713D+02           4.1978000D-02
6.208556D+01           2.0549900D-03
3.297132D+01          -1.1256500D-04
1.777028D+01           1.8879400D-04
9.716880D+00          -2.5010300D-04
5.381261D+00           1.5102800D-04
3.007489D+00          -8.3194800D-05
1.492870D+00           3.8136800D-05
7.289785D-01          -1.2493300D-05
2.195798D-01           4.4442600D-06
1.034893D-01          -2.7702900D-06
4.626108D-02           7.8627600D-07
S   28   1.00
4.436065D+08          -1.1828000D-05
7.496149D+07          -2.9471800D-05
1.621421D+07          -8.0925600D-05
4.286444D+06          -1.8236400D-04
1.330849D+06          -3.8291400D-04
4.690714D+05          -7.4942000D-04
1.824060D+05          -1.4233500D-03
7.643735D+04          -2.6633700D-03
3.386732D+04          -5.0136300D-03
1.563060D+04          -9.5922700D-03
7.429677D+03          -1.8704400D-02
3.607574D+03          -3.6813000D-02
1.779653D+03          -7.0657100D-02
8.890555D+02          -1.2459700D-01
4.491276D+02          -1.7610400D-01
2.294086D+02          -1.3348800D-01
1.185713D+02           1.3516500D-01
6.208556D+01           4.9725600D-01
3.297132D+01           4.3019500D-01
1.777028D+01           1.1116500D-01
9.716880D+00           8.7039900D-03
5.381261D+00          -2.7944300D-04
3.007489D+00           3.6292300D-04
1.492870D+00          -3.2822000D-04
7.289785D-01           6.7551400D-05
2.195798D-01          -3.1436700D-05
1.034893D-01           1.9686000D-05
4.626108D-02          -5.5233300D-06
S   28   1.00
4.436065D+08           5.1994200D-06
7.496149D+07           1.2955300D-05
1.621421D+07           3.5575800D-05
4.286444D+06           8.0178000D-05
1.330849D+06           1.6839200D-04
4.690714D+05           3.2968000D-04
1.824060D+05           6.2654700D-04
7.643735D+04           1.1732800D-03
3.386732D+04           2.2120800D-03
1.563060D+04           4.2397400D-03
7.429677D+03           8.3007000D-03
3.607574D+03           1.6424200D-02
1.779653D+03           3.1903500D-02
8.890555D+02           5.7371100D-02
4.491276D+02           8.4360600D-02
2.294086D+02           6.7000600D-02
1.185713D+02          -8.4923900D-02
6.208556D+01          -3.9744700D-01
3.297132D+01          -4.6913500D-01
1.777028D+01           5.7696400D-02
9.716880D+00           6.9651600D-01
5.381261D+00           4.8214500D-01
3.007489D+00           7.9240600D-02
1.492870D+00           7.3169600D-03
7.289785D-01          -9.9661400D-05
2.195798D-01           3.2145500D-04
1.034893D-01          -1.9246900D-04
4.626108D-02           5.2620200D-05
S   28   1.00
4.436065D+08          -2.2325600D-06
7.496149D+07          -5.5628200D-06
1.621421D+07          -1.5275900D-05
4.286444D+06          -3.4428200D-05
1.330849D+06          -7.2311600D-05
4.690714D+05          -1.4157800D-04
1.824060D+05          -2.6911400D-04
7.643735D+04          -5.0397300D-04
3.386732D+04          -9.5063900D-04
1.563060D+04          -1.8222000D-03
7.429677D+03          -3.5717900D-03
3.607574D+03          -7.0714600D-03
1.779653D+03          -1.3777900D-02
8.890555D+02          -2.4855700D-02
4.491276D+02          -3.6888500D-02
2.294086D+02          -2.9518700D-02
1.185713D+02           3.8951700D-02
6.208556D+01           1.9402700D-01
3.297132D+01           2.4237000D-01
1.777028D+01          -3.2787000D-02
9.716880D+00          -5.7452700D-01
5.381261D+00          -6.3450100D-01
3.007489D+00           2.7224600D-01
1.492870D+00           8.2465000D-01
7.289785D-01           3.6892400D-01
2.195798D-01           1.5381900D-02
1.034893D-01          -4.2637500D-03
4.626108D-02           9.9071900D-04
S   28   1.00
4.436065D+08           6.2112900D-07
7.496149D+07           1.5476200D-06
1.621421D+07           4.2500100D-06
4.286444D+06           9.5782000D-06
1.330849D+06           2.0118900D-05
4.690714D+05           3.9387200D-05
1.824060D+05           7.4883900D-05
7.643735D+04           1.4018800D-04
3.386732D+04           2.6462200D-04
1.563060D+04           5.0672800D-04
7.429677D+03           9.9495700D-04
3.607574D+03           1.9660000D-03
1.779653D+03           3.8428500D-03
8.890555D+02           6.9118200D-03
4.491276D+02           1.0329200D-02
2.294086D+02           8.1709000D-03
1.185713D+02          -1.0781600D-02
6.208556D+01          -5.5623700D-02
3.297132D+01          -6.8726500D-02
1.777028D+01           7.0570200D-03
9.716880D+00           1.8616300D-01
5.381261D+00           2.0538900D-01
3.007489D+00          -1.1014600D-01
1.492870D+00          -3.9352800D-01
7.289785D-01          -2.8176500D-01
2.195798D-01           3.8323500D-01
1.034893D-01           6.0415100D-01
4.626108D-02           2.3997500D-01
S   1   1.00
2.195798D-01           1.0000000D+00
S   1   1.00
4.626108D-02           1.0000000D+00
P   21   1.00
2.391995D+06           1.6384000D-05
3.823015D+05           5.8141000D-05
8.322868D+04           2.0948200D-04
2.305570D+04           7.0979800D-04
7.681445D+03           2.3755600D-03
2.940123D+03           7.7422400D-03
1.246511D+03           2.3803800D-02
5.689973D+02           6.6280800D-02
2.737046D+02           1.5630100D-01
1.365712D+02           2.8666500D-01
6.989327D+01           3.5444500D-01
3.639363D+01           2.2993300D-01
1.916628D+01           5.8431400D-02
1.015664D+01           4.3852100D-03
5.386172D+00           1.5943800D-04
2.838334D+00          -3.3914200D-05
1.411205D+00          -8.1108300D-05
6.698350D-01          -3.3900800D-07
2.436306D-01          -6.9277000D-06
1.031136D-01           3.0072800D-06
3.965244D-02          -7.9227500D-07
P   21   1.00
2.391995D+06          -7.5118700D-06
3.823015D+05          -2.6683200D-05
8.322868D+04          -9.6267800D-05
2.305570D+04          -3.2699500D-04
7.681445D+03          -1.0982200D-03
2.940123D+03          -3.6028000D-03
1.246511D+03          -1.1206000D-02
5.689973D+02          -3.1916800D-02
2.737046D+02          -7.8124400D-02
1.365712D+02          -1.5103100D-01
6.989327D+01          -1.9365400D-01
3.639363D+01          -5.1303900D-02
1.916628D+01           2.8946400D-01
1.015664D+01           5.1206300D-01
5.386172D+00           2.8542300D-01
2.838334D+00           4.3437800D-02
1.411205D+00           3.7259000D-03
6.698350D-01          -7.7869500D-05
2.436306D-01           1.8253300D-04
1.031136D-01          -9.2230400D-05
3.965244D-02           2.4113800D-05
P   21   1.00
2.391995D+06          -3.0729100D-06
3.823015D+05          -1.0916900D-05
8.322868D+04          -3.9400400D-05
2.305570D+04          -1.3385900D-04
7.681445D+03          -4.5006200D-04
2.940123D+03          -1.4773400D-03
1.246511D+03          -4.6088000D-03
5.689973D+02          -1.3170900D-02
2.737046D+02          -3.2506200D-02
1.365712D+02          -6.3440400D-02
6.989327D+01          -8.2230800D-02
3.639363D+01          -1.2043600D-02
1.916628D+01           1.6527500D-01
1.015664D+01           3.3145700D-01
5.386172D+00           1.3284300D-01
2.838334D+00          -3.8535200D-01
1.411205D+00          -5.6050300D-01
6.698350D-01          -2.5285500D-01
2.436306D-01          -2.0539500D-02
1.031136D-01           1.6526500D-03
3.965244D-02          -6.3067400D-04
P   21   1.00
2.391995D+06          -6.1329000D-07
3.823015D+05          -2.1782700D-06
8.322868D+04          -7.8669900D-06
2.305570D+04          -2.6694600D-05
7.681445D+03          -8.9952300D-05
2.940123D+03          -2.9443400D-04
1.246511D+03          -9.2228400D-04
5.689973D+02          -2.6255200D-03
2.737046D+02          -6.5202200D-03
1.365712D+02          -1.2658400D-02
6.989327D+01          -1.6613100D-02
3.639363D+01          -1.8536800D-03
1.916628D+01           3.3849800D-02
1.015664D+01           7.1947200D-02
5.386172D+00           2.2420800D-02
2.838334D+00          -9.6215300D-02
1.411205D+00          -1.5913600D-01
6.698350D-01          -5.9410700D-02
2.436306D-01           2.2131900D-01
1.031136D-01           5.0589700D-01
3.965244D-02           4.2141500D-01
P   1   1.00
2.436306D-01           1.0000000D+00
P   1   1.00
3.965244D-02           1.0000000D+00
D   14   1.00
3.463864D+03           1.6159600D-04
9.766475D+02           1.3635300D-03
3.616660D+02           8.0264700D-03
1.566565D+02           3.2716500D-02
7.391845D+01           1.0034400D-01
3.654534D+01           2.2455600D-01
1.857461D+01           3.4316400D-01
9.593488D+00           3.3647200D-01
4.952156D+00           1.6329200D-01
2.489669D+00           2.8934500D-02
1.200088D+00           1.2944000D-03
5.547955D-01           9.0333000D-05
2.419089D-01          -1.3863900D-05
9.017915D-02           9.0700700D-07
D   14   1.00
3.463864D+03          -5.7458700D-05
9.766475D+02          -4.8559400D-04
3.616660D+02          -2.8716500D-03
1.566565D+02          -1.1779700D-02
7.391845D+01          -3.6625400D-02
3.654534D+01          -8.2662100D-02
1.857461D+01          -1.2233700D-01
9.593488D+00          -1.0037500D-01
4.952156D+00           8.0565800D-02
2.489669D+00           3.2754400D-01
1.200088D+00           4.1494600D-01
5.547955D-01           2.9063900D-01
2.419089D-01           9.4208000D-02
9.017915D-02           6.0970300D-03
D   1   1.00
2.419089D-01           1.0000000D+00
D   1   1.00
9.017915D-02           1.0000000D+00
F   1   1.00
2.543818D-01           1.0000000D+00
****
H     0
S   5   1.00
3.387000D+01           6.068000D-03
5.095000D+00           4.530800D-02
1.159000D+00           2.028220D-01
3.258000D-01           5.039030D-01
1.027000D-01           3.834210D-01
S   1   1.00
3.258000D-01           1.000000D+00
S   1   1.00
1.027000D-01           1.000000D+00
P   1   1.00
1.407000D+00           1.000000D+00
P   1   1.00
3.880000D-01           1.000000D+00
D   1   1.00
1.057000D+00           1.0000000
****
S     0
S   15   1.00
3.741000D+05           5.421400D-05
5.605000D+04           4.208550D-04
1.276000D+04           2.206980D-03
3.615000D+03           9.192580D-03
1.183000D+03           3.211230D-02
4.288000D+02           9.466830D-02
1.678000D+02           2.236300D-01
6.947000D+01           3.743930D-01
2.984000D+01           3.291080D-01
1.272000D+01           8.470380D-02
5.244000D+00           4.408510D-04
2.219000D+00           1.648270D-03
7.767000D-01          -6.223320D-04
3.490000D-01           3.013060D-04
1.322000D-01          -8.412900D-05
S   15   1.00
3.741000D+05          -1.498370D-05
5.605000D+04          -1.161980D-04
1.276000D+04          -6.115830D-04
3.615000D+03          -2.553700D-03
1.183000D+03          -9.087080D-03
4.288000D+02          -2.770450D-02
1.678000D+02          -7.200200D-02
6.947000D+01          -1.464390D-01
2.984000D+01          -1.951500D-01
1.272000D+01           8.191930D-03
5.244000D+00           5.166010D-01
2.219000D+00           5.421780D-01
7.767000D-01           6.884300D-02
3.490000D-01          -9.180720D-03
1.322000D-01           2.268320D-03
S   15   1.00
3.741000D+05           4.350660D-06
5.605000D+04           3.371400D-05
1.276000D+04           1.776740D-04
3.615000D+03           7.411160D-04
1.183000D+03           2.645910D-03
4.288000D+02           8.074870D-03
1.678000D+02           2.122760D-02
6.947000D+01           4.383230D-02
2.984000D+01           6.127160D-02
1.272000D+01          -3.615100D-03
5.244000D+00          -2.045100D-01
2.219000D+00          -3.818710D-01
7.767000D-01           8.268440D-02
3.490000D-01           7.141470D-01
1.322000D-01           3.937910D-01
S   1   1.00
7.767000D-01           1.000000D+00
S   1   1.00
1.322000D-01           1.000000D+00
P   9   1.00
5.744000D+02           2.422640D-03
1.358000D+02           1.927960D-02
4.319000D+01           8.854010D-02
1.587000D+01           2.546540D-01
6.208000D+00           4.339840D-01
2.483000D+00           3.549530D-01
8.688000D-01           6.189410D-02
3.229000D-01          -5.029770D-03
1.098000D-01           2.098130D-03
P   9   1.00
5.744000D+02          -6.201020D-04
1.358000D+02          -4.938820D-03
4.319000D+01          -2.326470D-02
1.587000D+01          -6.851950D-02
6.208000D+00          -1.238960D-01
2.483000D+00          -9.694990D-02
8.688000D-01           2.282150D-01
3.229000D-01           5.693940D-01
1.098000D-01           3.663020D-01
P   1   1.00
8.688000D-01           1.000000D+00
P   1   1.00
1.098000D-01           1.000000D+00
D   1   1.00
8.190000D-01           1.000000D+00
D   1   1.00
2.690000D-01           1.000000D+00
F   1   1.00
5.570000D-01           1.0000000
****
$end
--------------------------------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      S       1.6013288941     0.0000000000    -0.6034564333
    2      H       2.0765099255     0.0000000000     0.6548259653
    3      In     -0.7566984305     0.0000000000     0.2373606464
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =         181.07047922 hartrees
 There are       33 alpha and       33 beta electrons
 Requested basis set is non-standard
 There are 36 shells and 100 basis functions
 Total memory of 8000 MB is distributed as follows: 
   MEM_STATIC is set to 2000 MB
   QALLOC/CCMAN JOB total memory use is  6000 MB
 Warning: actual memory use might exceed 8000 MB

 Total QAlloc Memory Limit   8000 MB
 Mega-Array Size      1956 MB
 MEM_STATIC part      2000 MB

                       Distance Matrix (Angstroms)
             S (  1)   H (  2)
   H (  2)  1.345017
   In(  3)  2.503451  2.863799
 
 A cutoff of  1.0D-14 yielded    666 shell pairs
 There are      5198 function pairs (      6672 Cartesian)
 Smallest overlap matrix eigenvalue = 1.71E-03

 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =     0.0000000017 hartrees
 Guess MOs from core Hamiltonian diagonalization

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
  Bang C. Huynh
 -----------------------------------------------------------------------
 Hartree-Fock
 using 8 threads for integral computing
 -------------------------------------------------------
 OpenMP Integral computing Module                
 Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh 
 -------------------------------------------------------
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1   -5958.9076986159      1.20e-01  
    2   -5910.8371873568      1.71e-01  
    3   -5975.1925596828      4.71e-02  
    4   -5975.7750010851      7.03e-02  
    5   -5979.4246852084      2.66e-02  
    6   -5981.3620932419      5.97e-03  
    7   -5981.3966119258      3.06e-03  
    8   -5981.4095894035      1.26e-03  
    9   -5981.4132404917      3.54e-04  
   10   -5981.4136228962      8.44e-05  
   11   -5981.4136492623      2.24e-05  
   12   -5981.4136515974      5.70e-06  
   13   -5981.4136517542      1.48e-06  
   14   -5981.4136517669      5.40e-07  
   15   -5981.4136517689      1.91e-07  
   16   -5981.4136517692      3.48e-08  
   17   -5981.4136517692      7.42e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 1247.98s  wall 173.00s 
 SCF   energy in the final basis set =    -5981.4136517692
 Total energy in the final basis set =    -5981.4136517692


 ------------------------------------------------------------------------------

   CCMAN2: suite of methods based on coupled cluster
           and equation of motion theories.

   Components:
   * libvmm-1.3-trunk
     by Evgeny Epifanovsky, Ilya Kaliman.
   * libtensor-2.5-trunk
     by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, 
        Ilya Kaliman.
   * libcc-2.5-trunk
     by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev, 
        Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov, 
        Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda, 
        Anastasia Gunina, Alexander Kunitsa, Joonho Lee.

   CCMAN original authors:
   Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
   Edward F. C. Byrd (2000)
   Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
   Ana-Maria C. Cristian (2003)
   Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
   Prashant Manohar (2009)

 ------------------------------------------------------------------------------


 Allocating and initializing 6000MB of RAM...
 Calculation will run on 8 cores.

 
 Alpha MOs, Restricted
 -- Occupied --                  
-931.13 -137.58 -137.34 -137.34 -137.34  -91.94  -26.62  -25.05
  1 A     2 A     3 A     4 A     5 A     6 A     7 A     8 A                  
-25.049 -25.046 -17.425 -17.425 -17.423 -17.422 -17.422  -8.939
  9 A    10 A    11 A    12 A    13 A    14 A    15 A    16 A                  
 -6.620  -6.619  -6.618  -4.324  -3.542  -3.541  -3.534  -1.142
 17 A    18 A    19 A    20 A    21 A    22 A    23 A    24 A                  
 -1.142  -1.136  -1.133  -1.133  -0.930  -0.529  -0.436  -0.370
 25 A    26 A    27 A    28 A    29 A    30 A    31 A    32 A                  
 -0.281
 33 A                                                                          
 -- Virtual --                   
 -0.001   0.009   0.075   0.146   0.165   0.166   0.188   0.214
 34 A    35 A    36 A    37 A    38 A    39 A    40 A    41 A                  
  0.216   0.240   0.256   0.259   0.287   0.374   0.455   0.472
 42 A    43 A    44 A    45 A    46 A    47 A    48 A    49 A                  
  0.519   0.539   0.594   0.598   0.612   0.766   0.774   0.783
 50 A    51 A    52 A    53 A    54 A    55 A    56 A    57 A                  
  0.802   0.803   0.831   0.834   0.864   0.877   0.884   0.898
 58 A    59 A    60 A    61 A    62 A    63 A    64 A    65 A                  
  0.912   0.938   0.987   1.018   1.023   1.069   1.075   1.197
 66 A    67 A    68 A    69 A    70 A    71 A    72 A    73 A                  
  1.416   1.499   1.842   1.889   1.915   1.921   1.958   1.971
 74 A    75 A    76 A    77 A    78 A    79 A    80 A    81 A                  
  2.088   2.165   2.171   2.186   2.207   2.281   2.350   2.773
 82 A    83 A    84 A    85 A    86 A    87 A    88 A    89 A                  
  2.804   2.915   3.582   3.592   3.967   4.032   4.266   4.294
 90 A    91 A    92 A    93 A    94 A    95 A    96 A    97 A                  
  4.322   4.655   5.839
 98 A    99 A   100 A                                                          
 
 Beta MOs, Restricted
 -- Occupied --                  
-931.13 -137.58 -137.34 -137.34 -137.34  -91.94  -26.62  -25.05
  1 A     2 A     3 A     4 A     5 A     6 A     7 A     8 A                  
-25.049 -25.046 -17.425 -17.425 -17.423 -17.422 -17.422  -8.939
  9 A    10 A    11 A    12 A    13 A    14 A    15 A    16 A                  
 -6.620  -6.619  -6.618  -4.324  -3.542  -3.541  -3.534  -1.142
 17 A    18 A    19 A    20 A    21 A    22 A    23 A    24 A                  
 -1.142  -1.136  -1.133  -1.133  -0.930  -0.529  -0.436  -0.370
 25 A    26 A    27 A    28 A    29 A    30 A    31 A    32 A                  
 -0.281
 33 A                                                                          
 -- Virtual --                   
 -0.001   0.009   0.075   0.146   0.165   0.166   0.188   0.214
 34 A    35 A    36 A    37 A    38 A    39 A    40 A    41 A                  
  0.216   0.240   0.256   0.259   0.287   0.374   0.455   0.472
 42 A    43 A    44 A    45 A    46 A    47 A    48 A    49 A                  
  0.519   0.539   0.594   0.598   0.612   0.766   0.774   0.783
 50 A    51 A    52 A    53 A    54 A    55 A    56 A    57 A                  
  0.802   0.803   0.831   0.834   0.864   0.877   0.884   0.898
 58 A    59 A    60 A    61 A    62 A    63 A    64 A    65 A                  
  0.912   0.938   0.987   1.018   1.023   1.069   1.075   1.197
 66 A    67 A    68 A    69 A    70 A    71 A    72 A    73 A                  
  1.416   1.499   1.842   1.889   1.915   1.921   1.958   1.971
 74 A    75 A    76 A    77 A    78 A    79 A    80 A    81 A                  
  2.088   2.165   2.171   2.186   2.207   2.281   2.350   2.773
 82 A    83 A    84 A    85 A    86 A    87 A    88 A    89 A                  
  2.804   2.915   3.582   3.592   3.967   4.032   4.266   4.294
 90 A    91 A    92 A    93 A    94 A    95 A    96 A    97 A                  
  4.322   4.655   5.839
 98 A    99 A   100 A                                                          

 Occupation and symmetry of molecular orbitals

 Point group: C1 (1 irreducible representation).

                           A     All 
 -------------------------------------
 All molecular orbitals:
  - Alpha                  100   100 
  - Beta                   100   100 
 -------------------------------------
 Alpha orbitals:
  - Frozen occupied        23    23  
  - Active occupied        10    10  
  - Active virtual         67    67  
  - Frozen virtual         0     0   
 -------------------------------------
 Beta orbitals:
  - Frozen occupied        23    23  
  - Active occupied        10    10  
  - Active virtual         67    67  
  - Frozen virtual         0     0   
 -------------------------------------

 Import integrals:   CPU 0.00 s  wall 0.00 s

 Import integrals:   CPU 49.88 s  wall 6.86 s

 Words needed by SetPathStorage =   511237455

 Q-Chem fatal error occurred in module 0, line  455:

 MaxKL<1 using Path 2 in SetPathStorage. Try increasing MEM_STATIC


 Q-Chem fatal error occurred in module forms2/ShlPairs.C, line 54:

 In ~ShlPairs:  s2Ints != 0.


 Please submit a crash report at q-chem.com/reporter

epif · March 18, 2021, 3:22pm

Using highly contracted or high angular momentum basis sets to compute spin-orbit couplings causes Q-Chem 5.3.1 and earlier versions to sometimes crash with the memory error as demonstrated by the first output. This issue has been resolved in Q-Chem 5.3.2, which runs the first job without any fuss. Updating your Q-Chem is therefore the recommended solution.

If updating Q-Chem is not possible, there is a way around with Q-Chem 5.3.1 and some other earlier versions. The keyword QINTS_SOC_MEM controls memory allocation for SOCs, and the magic number for this particular job is QINTS_SOC_MEM=400. For someone reading this in the future, this keyword has been subsequently removed in favor of automatic memory management.

The legacy code is unfortunately also affected by similar problems with high contraction / high angular momentum basis set, but there is no workaround there. That code is no longer supported and will be removed in a future Q-Chem version.

phelanyu · March 21, 2021, 6:26am

Great, thanks! My second job also runs fine on Q-Chem 5.3.2 using the new SOC routine and with symmetry re-enabled.